3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
7.4284 0.8033 -2.8429 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9128 -1.4469 1.3924 S 0 0 0 0 0 0 0 0 0 0 0 0
8.1806 2.8822 -0.8672 F 0 0 0 0 0 0 0 0 0 0 0 0
5.1077 -2.6315 0.5784 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1929 -1.4848 2.8148 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3084 -1.9123 -1.4379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2178 1.9886 0.5436 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 -0.8546 1.1608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5830 -0.1749 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9551 -0.2502 0.0128 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8549 -0.5616 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 -0.6890 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8964 -0.1473 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8073 -1.9138 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5563 0.4163 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3637 -0.9254 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5774 -2.0333 -0.8081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8284 0.2967 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2289 -0.1873 -0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3149 0.8858 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0048 0.8387 -1.1747 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 1.9117 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8390 -1.0524 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4355 1.8882 -0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1690 0.7289 0.2061 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7247 0.8867 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9936 1.5715 0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7301 -0.2648 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3791 1.4203 0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1156 -0.4157 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9400 0.4269 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 0.4575 -0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3347 -1.2324 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9163 -0.2903 1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4337 -2.7832 -0.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 1.3770 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0035 -2.9950 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4284 1.1863 -0.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 -1.0007 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0505 0.9270 2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4247 2.7300 1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 0.4836 0.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 -1.1739 -0.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5763 2.3490 1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 -0.9232 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0212 2.0758 1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5534 -1.1851 -1.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0189 0.3101 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 24 1 0 0 0 0
6 23 2 0 0 0 0
7 26 2 0 0 0 0
8 11 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 42 1 0 0 0 0
10 26 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
15 18 2 0 0 0 0
15 36 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 23 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 24 2 0 0 0 0
22 24 1 0 0 0 0
22 41 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
27 29 1 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 31 2 0 0 0 0
29 46 1 0 0 0 0
30 31 1 0 0 0 0
30 47 1 0 0 0 0
31 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[4-(benzamidocarbamoyl)phenyl]methyl]-3-chloro-4-fluorobenzenesulfonamide
4.2 InChl
InChI=1S/C21H17ClFN3O4S/c22-18-12-17(10-11-19(18)23)31(29,30)24-13-14-6-8-16(9-7-14)21(28)26-25-20(27)15-4-2-1-3-5-15/h1-12,24H,13H2,(H,25,27)(H,26,28)
4.3 InChlKey
FYIBXBFDXNPBSF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NNC(=O)C2=CC=C(C=C2)CNS(=O)(=O)C3=CC(=C(C=C3)F)Cl
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
